4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

C24H19ClN6S — CID 137072736

About 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 137072736) has the molecular formula C24H19ClN6S and a molecular weight of 458.98 g/mol. Its IUPAC name is 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

• Compound Name: 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
• PubChem CID: 137072736
• Molecular Formula: C24H19ClN6S
• Molecular Weight: 458.98 g/mol
• Exact Mass: 458.11
• IUPAC Name: 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
• SMILES: [C-]#[N+]c1cncc(-c2ccc(C3SCCNc4c3c(-c3ccccn3)nn4C)c(Cl)c2)c1
• InChI: InChI=1S/C24H19ClN6S/c1-26-17-11-16(13-27-14-17)15-6-7-18(19(25)12-15)23-21-22(20-5-3-4-8-28-20)30-31(2)24(21)29-9-10-32-23/h3-8,11-14,23,29H,9-10H2,2H3
• InChIKey: YNPVYRRCDXQFJF-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 59.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.98
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?

The IUPAC name of 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 137072736) is 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

What is the SMILES notation for 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?

The canonical SMILES for 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is [C-]#[N+]c1cncc(-c2ccc(C3SCCNc4c3c(-c3ccccn3)nn4C)c(Cl)c2)c1.

What is the InChIKey of 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?

The InChIKey is YNPVYRRCDXQFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6S/c1-26-17-11-16(13-27-14-17)15-6-7-18(19(25)12-15)23-21-22(20-5-3-4-8-28-20)30-31(2)24(21)29-9-10-32-23/h3-8,11-14,23,29H,9-10H2,2H3.

What are the key properties of 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?

4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine has a molecular weight of 458.98 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-(5-isocyano-3-pyridinyl)phenyl]-1-methyl-3-pyridin-2-yl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 137072736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).